Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID010324

Phytochemical name: Lacinilene C 7-methyl ether

Synonymous chemical names:
lacinilene c, 7-methyl ether

External chemical identifiers:
CID:CID_108125, ChEMBL:CHEMBL2206801, ChEBI:CHEBI:6348

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Chemical structure information

SMILES:
COc1cc2c(cc1C)C(=CC(=O)[C@]2(C)O)C(C)C

InChI:
InChI=1S/C16H20O3/c1-9(2)11-7-15(17)16(4,18)13-8-14(19-5)10(3)6-12(11)13/h6-9,18H,1-5H3/t16-/m1/s1

InChIKey:
VMEKKHYIQYOLHA-MRXNPFEDSA-N

DeepSMILES:
COcccccc6C)))C=CC=O)[C@]6C)O))))CC)C

Functional groups:
cOC, cC(C)=CC(=O)C, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=Cc2ccccc2C1

Scaffold Graph/Node level:
OC1CCC2CCCCC2C1

Scaffold Graph level:
CC1CCC2CCCCC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Sesquiterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Diterpenoids

NP-Likeness score: 1.713

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Chemical structure download